6-O-Isobutyrylhelenalin
PubChem CID: 9996862
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| Compound Synonyms | 6-O-Isobutyrylhelenalin, helenalinisobutyrate, Isobutyrylhelenalin, Helenalin isobutyrate, 6-O-Isobutyrylhelenalin,, CHEMBL364038, BDBM50433469, AKOS040734776, 6-O-Isobutyrylhelenalin,Helenalin isobutyrate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q04206, n.a., P01103 |
| Iupac Name | [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKAOENNHESXSCC-SVAVSBTGSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.617 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.725 |
| Compound Name | 6-O-Isobutyrylhelenalin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.107755200000001 |
| Inchi | InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-10,12-13,15-16H,4,8H2,1-3,5H3/t10-,12+,13-,15-,16+,19+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all